Information card for entry 1546445

Structure parameters

• Formula: C11 H10 B I N4
• Calculated formula: C11 H10 B I N4
• SMILES: I[B](=C1N(c2ccccc2N1C)C)(C#N)C#N
• Title of publication: Completing the series of boron-nucleophilic cyanoborates: Boryl anions of type (NHC)−B(CN)2−
• Authors of publication: Böser, Richard; Haufe, Lisa Cathrin; Freytag, Matthias; Jones, P. G.; Hörner, Gerald; René, Frank
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.8243 ± 0.0002 Å
• b: 10.9964 ± 0.0002 Å
• c: 12.7995 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1242.01 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No